449517 -OEChem-04262418392D 97 96 0 1 0 0 0 0 0999 V2000 25.9196 1.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 21.5895 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.7856 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.1876 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.1158 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.2497 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3933 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.7235 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.9196 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3215 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29.3837 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.1254 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2594 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9914 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5273 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6613 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8574 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0536 0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5991 -0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 28.5177 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6517 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3837 -0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2690 0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.5895 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4555 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7856 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1876 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0536 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2497 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5239 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.7269 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8608 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6579 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.5929 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.3899 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1288 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9258 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0598 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2628 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3933 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.2560 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.4589 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3967 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1938 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.7235 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.0536 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.9162 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1192 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7365 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5335 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.2531 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.0502 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3996 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6025 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.9207 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.0570 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.8540 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.9196 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5957 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7987 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.8415 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.4430 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8112 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2097 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.3215 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.9207 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.8468 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.9196 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 31.6527 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 45 1 0 0 0 0 1 94 1 0 0 0 0 2 46 1 0 0 0 0 2 95 1 0 0 0 0 3 37 2 0 0 0 0 4 39 2 0 0 0 0 5 40 2 0 0 0 0 6 41 2 0 0 0 0 7 44 2 0 0 0 0 8 43 2 0 0 0 0 9 47 1 0 0 0 0 9 96 1 0 0 0 0 10 48 1 0 0 0 0 10 97 1 0 0 0 0 11 47 2 0 0 0 0 12 48 2 0 0 0 0 13 23 1 0 0 0 0 13 25 1 0 0 0 0 13 59 1 0 0 0 0 14 27 1 0 0 0 0 14 37 1 0 0 0 0 14 64 1 0 0 0 0 15 28 1 0 0 0 0 15 43 1 0 0 0 0 15 75 1 0 0 0 0 29 16 1 6 0 0 0 16 39 1 0 0 0 0 16 80 1 0 0 0 0 30 17 1 6 0 0 0 17 41 1 0 0 0 0 17 81 1 0 0 0 0 18 38 1 0 0 0 0 18 40 1 0 0 0 0 18 88 1 0 0 0 0 19 42 1 0 0 0 0 19 44 1 0 0 0 0 19 89 1 0 0 0 0 35 20 1 1 0 0 0 20 90 1 0 0 0 0 20 91 1 0 0 0 0 36 21 1 1 0 0 0 21 92 1 0 0 0 0 21 93 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 24 27 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 26 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 26 28 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 28 62 1 0 0 0 0 28 63 1 0 0 0 0 29 40 1 0 0 0 0 29 45 1 0 0 0 0 29 65 1 0 0 0 0 30 44 1 0 0 0 0 30 46 1 0 0 0 0 30 66 1 0 0 0 0 31 33 1 0 0 0 0 31 35 1 0 0 0 0 31 67 1 0 0 0 0 31 68 1 0 0 0 0 32 34 1 0 0 0 0 32 36 1 0 0 0 0 32 69 1 0 0 0 0 32 70 1 0 0 0 0 33 39 1 0 0 0 0 33 71 1 0 0 0 0 33 72 1 0 0 0 0 34 41 1 0 0 0 0 34 73 1 0 0 0 0 34 74 1 0 0 0 0 35 47 1 0 0 0 0 35 76 1 0 0 0 0 36 48 1 0 0 0 0 36 77 1 0 0 0 0 37 38 1 0 0 0 0 38 78 1 0 0 0 0 38 79 1 0 0 0 0 42 43 1 0 0 0 0 42 82 1 0 0 0 0 42 83 1 0 0 0 0 45 84 1 0 0 0 0 45 85 1 0 0 0 0 46 86 1 0 0 0 0 46 87 1 0 0 0 0 M END > 449517 > 1 > 1090 > 15 > 13 > 27 > AAADcfB7/ABgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgQQCAAACCjFwASACALAAgQIAAGQGAAAAAAAAAAAAIGIAAACQBIAwCAUQAAEFgCAAACcFwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== > (2S)-2-amino-5-[[(1R)-2-[[2-[4-[3-[[2-[[(2R)-2-[[(4S)-4-amino-4-carboxy-butanoyl]amino]-3-sulfanyl-propanoyl]amino]acetyl]amino]propylamino]butylamino]-2-oxo-ethyl]amino]-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid > (2S)-2-amino-5-[[(2R)-1-[[2-[4-[3-[[2-[[(2R)-2-[[(4S)-4-amino-4-carboxy-1-oxobutyl]amino]-3-mercapto-1-oxopropyl]amino]-1-oxoethyl]amino]propylamino]butylamino]-2-oxoethyl]amino]-3-mercapto-1-oxopropan-2-yl]amino]-5-oxopentanoic acid > (2S)-2-amino-5-[[(2R)-1-[[2-[4-[3-[[2-[[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]propylamino]butylamino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid > (2S)-2-amino-5-[[(2R)-1-[[2-[4-[3-[[2-[[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]propylamino]butylamino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid > (2S)-2-azanyl-5-[[(2R)-1-[[2-[4-[3-[2-[[(2R)-2-[[(4S)-4-azanyl-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-3-sulfanyl-propanoyl]amino]ethanoylamino]propylamino]butylamino]-2-oxidanylidene-ethyl]amino]-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid > (2S)-2-amino-5-[[(1R)-2-[[2-[4-[3-[[2-[[(2R)-2-[[(4S)-4-amino-4-carboxy-butanoyl]amino]-3-mercapto-propanoyl]amino]acetyl]amino]propylamino]butylamino]-2-keto-ethyl]amino]-2-keto-1-(mercaptomethyl)ethyl]amino]-5-keto-valeric acid > InChI=1S/C27H49N9O10S2/c28-16(26(43)44)4-6-20(37)35-18(14-47)24(41)33-12-22(39)31-10-2-1-8-30-9-3-11-32-23(40)13-34-25(42)19(15-48)36-21(38)7-5-17(29)27(45)46/h16-19,30,47-48H,1-15,28-29H2,(H,31,39)(H,32,40)(H,33,41)(H,34,42)(H,35,37)(H,36,38)(H,43,44)(H,45,46)/t16-,17-,18-,19-/m0/s1 > PHDOXVGRXXAYEB-VJANTYMQSA-N > -9.1 > 723.30438114 > C27H49N9O10S2 > 723.9 > C(CCNC(=O)CNC(=O)C(CS)NC(=O)CCC(C(=O)O)N)CNCCCNC(=O)CNC(=O)C(CS)NC(=O)CCC(C(=O)O)N > C(CCNC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@@H](C(=O)O)N)CNCCCNC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@@H](C(=O)O)N > 315 > 723.30438114 > 0 > 48 > 4 > 0 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 29 16 6 30 17 6 35 20 5 36 21 5 $$$$